Structure of PDB 1bfk Chain A Binding Site BS02

Receptor Information

>1bfk Chain A (length=274) Species: 1402 (Bacillus licheniformis)

AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASF
VAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGS
GSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVA
AAGNSGNSGSTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAP
GAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLS
STATYLGSSFYYGKGLINVEAAAQ

Ligand information

• Ligand ID: CCN
• InChI: InChI=1S/C2H3N/c1-2-3/h1H3
• InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
• SMILES:
  ACDLabs 11.02: N#CC
  CACTVS 3.352
  OpenEye OEToolkits 1.7.0: CC#N
• Formula: C2 H3 N
• Name: ACETONITRILE
• ChEMBL: CHEMBL45211
• PDB chain: 1bfk Chain A Residue 354

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1bfk Organic solvent binding to crystalline subtilisin1 in mostly aqueous media and in the neat solvents.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): H64 S221
• Binding residue (residue number reindexed from 1): H63 S220
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 H64 N155 S221
• Catalytic site (residue number reindexed from 1): D32 H63 N154 S220
• Enzyme Commision number: 3.4.21.62: subtilisin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1bfk, PDBe:1bfk, PDBj:1bfk
• PDBsum: 1bfk
• PubMed: 9675126
• UniProt: P00780|SUBC_BACLI Subtilisin Carlsberg (Gene Name=subC)